588 research outputs found
Periodic Slab LAPW Computations for Ferroelectric BaTiO
Linearized augmented plane wave (LAPW) calculations are performed for
periodic (001) and (111) slabs of BaTiO to understand the effects of
surfaces on ferroelectric BaTiO. The (111) slab is found to be much less
stable than the (001) slab. The average surface energies are respectively 3700
erg/cm and 1600 erg/cm. The depolarization field is sufficiently large
in the ideal unrelaxated slab to completely inhibit the ferroelectric
instability. No mid-gap surface states are evident, but there are surface
states in the upper gap in the unrelaxed slab and at the top of the valence
band. The dangling surface Ti bonds self-heal making the Ti-O surface very
reactive and an excellent epitaxial substrate. The charge density on atoms only
one unit cell away from the surface are almost identical to the bulk.
Keywords: ferroelectric, surface, slab, electronic structure, depolarization,
BaTiO, thin filmComment: LaTeX (RevTex),10 pages, 3 PS figures ( fig. 1 and fig. 3 are color),
1 table, J. Phys. Chem. Solids, Proceedings of Third Williamsburg Workshop on
Fundamental Experiments in Ferroeletrics, T. Egami, edito
Ab-initio study of BaTiO3 surfaces
We have carried out first-principles total-energy calculations of (001)
surfaces of the tetragonal and cubic phases of BaTiO3. Both BaO-terminated
(type I) and TiO2-terminated (type II) surfaces are considered, and the atomic
configurations have been fully relaxed. We found no deep-gap surface states for
any of the surfaces, in agreement with previous theoretical studies. However,
the gap is reduced for the type-II surface, especially in the cubic phase. The
surface relaxation energies are found to be substantial, i.e., many times
larger than the bulk ferroelectric well depth. Nevertheless, the influence of
the surface upon the ferroelectric order parameter is modest; we find only a
small enhancement of the ferroelectricity near the surface.Comment: 8 pages, two-column style with 4 postscript figures embedded. Uses
REVTEX and epsf macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/index.html#pad_sur
Isotopic analysis of faunal material from South Uist, Western Isles, Scotland
This paper reports on the results from stable isotope analysis of faunal bone collagen from a number of Iron Age
and later sites on the island of South Uist, in the Western Isles, Scotland. This preliminary investigation into the isotopic signatures of the fauna is part of a larger project to model the interaction between humans, animals, and the broader environment in the Western Isles. The results demonstrate that the island fauna data fall within the range of expected results for the UK, with the terrestrial herbivorous diets of cattle and sheep confi rmed. The isotopic composition for pigs suggests that some of these animals had an omnivorous diet, whilst a single red deer value might be suggestive of the consumption of marine foods, such as by grazing on seaweed. However, further analysis is needed in order to verify this anomalous isotopic ratio
Infrared Gas Phase Intensity Measurements, Polar Tensors, And Effective Charges Of Vinylidene Fluoride And Its Deuterated Modifications
All gas phase fundamental vibrational intensities for vinylidene fluoride and its deuterated modifications have been measured. Isotopic invariance, G sum rule, and quantum chemical information have been used in selecting preferred experimental values for the dipole moment derivatives and polar tensor elements of these molecules. The values of these intensity parameters are compared with those found for other molecules. The experimental values are interpreted in terms of electronic charge distortions occurring in these molecules for the various vibrations. © 1982 American Institute of Physics.7731099110
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Is there H2O stacking disordered ice I in the Solar System?
Water ice exists in large quantities across the Solar System, and it is involved in a wide range of atmospheric and geological processes. Here we focus on the question if stacking disordered ice I (ice Isd) is present in the Solar System. The conditions required to form ice Isd are described and we argue that previous descriptions of ‘cubic ice’ (ice Ic) in the literature may in fact have been concerned with ice Isd. In contrast to the stable hexagonal ice I (ice Ih) and ice Ic, ice Isd is a highly complex material that encompasses a wide range of possible stacking regimes and structures. The most fundamental quantity to describe a given ice Isd sample is its cubicity which reflects the fraction of cubic stacking. Following an introduction into the characterisation techniques used to identify and characterise ice Isd, we discuss the various environments in the Solar System where ice Isd may exist and the relevance its existence may have. This includes the atmospheres of the inner planets, various icy moons as well as comets and other icy objects in the far reaches of the Solar System. The details of the stacking disorder may contain information about the formation and thermal history of ice Isd samples. This offers the exciting prospect of using ice Isd as a marker material for atmospheric and geological processes. The crystallographic space group of ice Isd allows polar structures which could be an important factor for the accretion of ice particles in space. We conclude that ice Isd should exist at several locations in the Solar System and in potentially large quantities. The definitive identification of ice Isd in a natural environment is a next major milestone in our understanding of the importance of water ice across the Solar System
Spin-Peierls transition in NaV2O5 in high magnetic fields
We investigate the magnetic field dependence of the spin-Peierls transition
in NaVO in the field range 16T-30T. The transition temperature exhibits
a very weak variation with the field, suggesting a novel mechanism for the
formation of the spin-Peierls state. We argue that a charge ordering transition
accompanied by singlet formation is consistent with our observations.Comment: 4 pages, 3 figures, final version to appear in Phys. Rev. B (RC
Charged-Particle Multiplicities in Charged-Current Neutrino-- and Anti-Neutrino--Nucleus Interactions
The CHORUS experiment, designed to search for
oscillations, consists of a nuclear emulsion target and electronic detectors.
In this paper, results on the production of charged particles in a small sample
of charged-current neutrino-- and anti-neutrino--nucleus interactions at high
energy are presented. For each event, the emission angle and the ionization
features of the charged particles produced in the interaction are recorded,
while the standard kinematic variables are reconstructed using the electronic
detectors. The average multiplicities for charged tracks, the pseudo-rapidity
distributions, the dispersion in the multiplicity of charged particles and the
KNO scaling are studied in different kinematical regions. A study of
quasi-elastic topologies performed for the first time in nuclear emulsions is
also reported. The results are presented in a form suitable for use in the
validation of Monte Carlo generators of neutrino--nucleus interactions.Comment: 17 pages, 5 figure
Single Spin Asymmetry in Polarized Proton-Proton Elastic Scattering at GeV
We report a high precision measurement of the transverse single spin
asymmetry at the center of mass energy GeV in elastic
proton-proton scattering by the STAR experiment at RHIC. The was measured
in the four-momentum transfer squared range \GeVcSq, the region of a significant interference between the
electromagnetic and hadronic scattering amplitudes. The measured values of
and its -dependence are consistent with a vanishing hadronic spin-flip
amplitude, thus providing strong constraints on the ratio of the single
spin-flip to the non-flip amplitudes. Since the hadronic amplitude is dominated
by the Pomeron amplitude at this , we conclude that this measurement
addresses the question about the presence of a hadronic spin flip due to the
Pomeron exchange in polarized proton-proton elastic scattering.Comment: 12 pages, 6 figure
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